Difluorophosphaazirine and other CF2NP isomers
| Autor: | Yuriy G. Khait, Mark R. Hoffmann, Rajeev R. Pandey |
|---|---|
| Rok vydání: | 2001 |
| Předmět: |
Chemistry
Ab initio Electronic structure Condensed Matter Physics Biochemistry Dissociation (chemistry) Transition state Molecular geometry Computational chemistry Metastability Potential energy surface Physics::Atomic and Molecular Clusters Physical chemistry Physics::Chemical Physics Physical and Theoretical Chemistry Isomerization |
| Zdroj: | Journal of Molecular Structure: THEOCHEM. 542:177-188 |
| ISSN: | 0166-1280 |
| Popis: | Stationary points on the lowest energy spin-singlet potential energy surface of CF 2 NP are characterized using correlated ab initio electronic structure methods. The geometrical parameters and harmonic vibrational frequencies of six new local minima, besides the previously studied cyanodifluorophosphine, are identified at the MP2/cc-pVDZ level. Relative energies are obtained at the CCSD(T)/cc-pVTZ level. It is shown that difluorophosphaazirine, isocyanodifluorophosphine and one additional isomer are stable, relative to dissociation products. Two of the six new isomers are metastable, and the remaining isomer is nearly isenergetic with the dissociation products. All relevant isomerization transition states have been located and show that the three thermodynamically stable isomers may also be expected to be reasonably stable kinetically. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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